This directory contains all data necessary to reporduce the figures and tables of the paper. In particular:

./validation contains all the calculation files necessary for the validation subsection of the paper, namely the data for Table 1 and Figure 1.
./ADMM_acceleration contains all the calculation files related to Figure 2.
./extended_systems contains the data necessary to reproduce the XAS spectra of water and sodium aluminate in periodic boundary conditions, as in Figures 3 and 4.
./scaling_performance contains the files related to the scaling and GPU performance plots of Figures 5, 6, and 7.
./BASIS_SETS contains all the used basis sets that are not ditributed with CP2K.